3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one

C18H10F3N3O2S — CID 173343478

IUPAC3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(=C(O)C(F)(F)F)cnc2c(-c3cc(-c4ccccc4)cs3)cnn12
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)15(25)13-7-22-16-12(8-23-24(16)17(13)26)14-6-11(9-27-14)10-4-2-1-3-5-10/h1-9,25H
InChIKeyXKDXGQKICFBECA-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.43
Rot. Bonds2

About 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one

3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 173343478) has the molecular formula C18H10F3N3O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID173343478
Molecular FormulaC18H10F3N3O2S
Molecular Weight389.36 g/mol
Exact Mass389.04
IUPAC Name3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(=C(O)C(F)(F)F)cnc2c(-c3cc(-c4ccccc4)cs3)cnn12
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)15(25)13-7-22-16-12(8-23-24(16)17(13)26)14-6-11(9-27-14)10-4-2-1-3-5-10/h1-9,25H
InChIKeyXKDXGQKICFBECA-UHFFFAOYSA-N
XLogP3.43
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one (CID 173343478) is 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one is O=c1c(=C(O)C(F)(F)F)cnc2c(-c3cc(-c4ccccc4)cs3)cnn12.
What is the InChIKey of 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XKDXGQKICFBECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2S/c19-18(20,21)15(25)13-7-22-16-12(8-23-24(16)17(13)26)14-6-11(9-27-14)10-4-2-1-3-5-10/h1-9,25H.
What are the key properties of 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 389.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylthiophen-2-yl)-6-(2,2,2-trifluoro-1-hydroxyethylidene)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 173343478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).